Multi-paradigm simulations toward the design of improved fuel cell catalysts and membranes

Multi-paradigm simulations were used to design new materials for catalysts and membranes to improved fuel cell performance. Predictive models were developed to estimate the changes in the performance of fuels cells upon changes in the design. The results of molecular dynamics were used to extract a coarse grain or mesoscale description useful in modeling properties at much larger scales. It was expected that this model would enable the conception, synthesis, fabrication, characterization, and development of advanced materials and structures for fuel cells and for the associated hydrocarbon fuel reformers in an overall fuel cell system. This is an abstract of a paper presented at the AIChE Annual Meeting (San Francisco, CA 11/12-17/2006).